Table 1.

X‐ray data collection and refinement statistics for C. roseus vitrosamine synthase.

Data collection
beamline	I02, Diamond Light Source, UK
wavelength [Å]	0.9795
detector	Pilatus 6M
resolution range[a] [Å]	55.30–1.55 (1.59–1.55)
space group	P212121
cell parameters [Å]	a=58.83, b=61.02, c=162.03
total no. of measured intensities[a]	761 897 (28 422)
unique reflections[a]	85 013 (6006)
multiplicity[a]	9.0 (4.7)
mean I/σ(I)[a]	17.0 (1.5)
completeness[a] [%]	99.5 (96.5)
R merge [a,b]	0.076 (1.120)
R meas [a,c]	0.090 (1.255)
CC ${}_{1/2}$ [a,d]	0.997 (0.614)
Wilson B value [Å2]	28.8
Refinement
resolution range[a] [Å]	55.30–1.55 (1.59–1.55)
reflections: working/free[e]	80 707/4304
R work/R free [a,f]	0.169/0.190 (0.382/0.379)
Ramachandran: favoured/allowed/disallowed[g] [%]	98.3/1.7/0.0
RMSD of bond distance [Å]	0.010
RMSD of bond angle [°]	1.50
no. of protein residues (ranges): chains A/B	282 (7–103; 115–299)/283 (7–107; 118–299)
no. of water molecules/NADP+ molecules	397/2
mean B factors: protein/water/NADP+/overall [Å2]	38.2/44.6/27.4/38.6
PDB ID	5O98

[a] Figures in parentheses indicate values for the outer resolution shell. [b] R _merge=∑_hkl∑_i|I_i(hkl)−⟨I(hkl)⟩|/∑_hkl∑_i I_i(hkl). [c] R _meas=∑_hkl [N/(N−1)]^1/2×∑_i|I_i(hkl)−⟨I(hkl)⟩|/∑_hkl∑_i I_i(hkl), where I_i(hkl) is the ith observation of reflection hkl, ⟨I(hkl)⟩ is the weighted average intensity for all observations i of reflection hkl, and N is the number of observations of reflection hkl. [d] CC ${}_{1/2}$ is the correlation coefficient between intensities taken from random halves of the dataset. [e] The data set was split into “working” and “free” sets consisting of 95 and 5 % of the data, respectively. The free set was not used for refinement. [f] The R factors R _work and R _free are calculated as follows: R=∑(|F _obs−F _calc|)/∑|F _obs|, where F _obs and F _calc are the observed and calculated structure factor amplitudes, respectively. [g] As calculated by using MolProbity.19